## Installation ##
The Makefile is for 64-bit machines. Please change to -m32 for 32-bit machines.
The source codes were successfully compiled on Windows Vista, Emerald (64-bit), and Ubuntu 10.10 (32-bit)

## Descriptor types ##
1. ENTess (J. Med. Chem. 2006, 49, 2713)
2. PL-MCT (J. Chem. Inf. Model. 2011, 52, 16)
3. count

## Note ##
Ions which are important for the ligand binding should be included in ligand mol2 file.
Waters are not included in current implementation.

## Option 1: one protein vs. one ligand pose ##
command: 
./entess -protein=1.pdb -ligand=1.mol2 -mode=plmct -path=$PWD

output: 1-plmct.x ; 1.py [tetrahedra grouped by atom types] ; 1-tetran.py [tetrahedra grouped by descriptor types]

## Option 2: one protein vs. multi-poses (from one ligand or many other ligands) ##
command:
./entess -protein=241.pdb -ligand=241_multi.mol2 -mode=plmct -path=/largefs/moggces/entess_new/

output: 241_multi-plmct.x ; 

## Option 3: n* ( one protein vs. one ligand pose ) ##
command:
./entess -list=list -mode=plmct -path=/largefs/moggces/entess_new/

output: list-plmct.x

*.py files are the input for the Pymol v1.x (Educational version) 
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